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CsTl5InPb2

Alexandria ALEX

Alex-ID: agm005148972 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CsTl5InPb2
Alex-ID
agm005148972
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
400.00
ų
Cell a
5.6418
Å
Cell b
5.6418
Å
Cell c
12.5668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl5InPb2
Cs
1.00 · 11.1%
Tl
5.00 · 55.6%
In
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2347
eV/atom
Formation energy
0.1596
eV/atom
Corrected total energy
-21.4380
eV
Raw total energy
-21.4380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_212_spg123

Decomposition

CsTl11 Tl6In CsInPb Cs4Pb9

Computed at

2023-01-24 13:47:06.367517

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005148972).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005148972
data_agm005148972
_cell_length_a     5.64181
_cell_length_b     5.64181
_cell_length_c     12.56680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.00156
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.86432 1.00000
  Tl3 Tl 0.50000 0.00000 0.13568 1.00000
  Tl4 Tl 0.00000 0.50000 0.13568 1.00000
  Tl5 Tl 0.50000 0.00000 0.86432 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.26665 1.00000
  Pb2 Pb 0.00000 0.00000 0.73335 1.00000
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